Related papers: Advancing Surface Chemistry with Large-Scale Ab-In…
Physics is living an era of unprecedented cross-fertilization among the different areas of science. In this perspective review, we discuss the manifold impact that ultracold-atom quantum technologies can have in fundamental and applied…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Over the last decade, the Lattice Boltzmann method has found major scope for the simulation of a large spectrum of problems in soft matter, from multiphase and multi-component microfluidic flows, to foams, emulsions, colloidal flows, to…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
An atom in front of a surface is one of the simplest and fundamental problem in physics. Yet, it allows testing quantum electrodynamics, while providing potential platforms and interfaces for quantum technologies. Despite, its simplicity,…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
Simulation of the interaction of light with matter, including at the few-photon level, is important for understanding the optical and optoelectronic properties of materials, and for modeling next-generation non-linear spectroscopies that…
Quantum computers are expected to provide a ultimate solver for quantum many-body systems, although it is a tremendous challenge to achieve that goal on current noisy quantum devices. This work illustrated quantum simulations of ab initio…
We present an overview of the evolution of ab initio methods for few-nucleon systems with A \ge 4, tracing the progress made that today allows precision calculations for these systems. First a succinct description of the diverse approaches…
Hybrid quantum-classical algorithms have begun to leverage quantum devices to efficiently represent many-electron wavefunctions, enabling early demonstrations of molecular simulations on real hardware. A key prerequisite for scalable…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Microscopically probing quantum many-body systems by resolving their constituent particles is essential for understanding quantum matter. In most physical systems, distinguishing individual particles, such as electrons in solids, or…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational tool, its training process incurs exponentially growing…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…